| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3341815
Max Phase: Preclinical
Molecular Formula: C38H47ClN8O6
Molecular Weight: 710.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
Standard InChI: InChI=1S/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31+,32+;/m1./s1
Standard InChI Key: HCVDCGIODJNTBK-XXBGQOOISA-N
Associated Targets(Human)
Cytochrome P450 1A2 26471 Activities
Cytochrome P450 2C9 32119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2C19 29246 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2D6 33882 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver microsome 8277 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
West Nile virus 623 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Yellow fever virus 1530 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dengue virus 413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Canis familiaris 36305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver microsome 4459 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver microsome 341 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Salmonella typhimurium 15756 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 710.84 | Molecular Weight (Monoisotopic): 710.3540 | AlogP: 4.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 174.64 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.48 | CX Basic pKa: 10.52 | CX LogP: 3.48 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.24 | Np Likeness Score: -0.35 |
References
| 1. Ivachtchenko AV, Mitkin OD, Yamanushkin PM, Kuznetsova IV, Bulanova EA, Shevkun NA, Koryakova AG, Karapetian RN, Bichko VV, Trifelenkov AS, Kravchenko DV, Vostokova NV, Veselov MS, Chufarova NV, Ivanenkov YA.. (2014) Discovery of novel highly potent hepatitis C virus NS5A inhibitor (AV4025)., 57 (18): [PMID:25148100] [10.1021/jm500951r] |
Source
Source(1):